Compounds

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
122.60

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2074580

Name:
Shiga-like toxin II

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2074792

Name:
Devapamil

Mol. Formula:
C26H36N2O3

M.W.:
424.59

1 activity values

Type:
Small molecule

AlogP:
5.08

Polar Surface Area:
54.72

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2074789

Name:
XR9051

Mol. Formula:
C39H41ClN4O5

M.W.:
681.23

1 activity values

Type:
Small molecule

AlogP:
5.10

Polar Surface Area:
100.21

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA2074788

Name:
Bodipy-FL-Verapamil

Mol. Formula:
C40H54BF2N5O5

M.W.:
733.71

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2074578

Name:
SN-38 carboxylate

Mol. Formula:
C22H22N2O6

M.W.:
410.43

4 activity values

Type:
Small molecule

AlogP:
1.87

Polar Surface Area:
132.88

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA541167

Name:
tetramethylrosamine

Mol. Formula:
C24H24BrClN2O

M.W.:
471.83

15 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
19.39

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA524023

Name:
3,6-Bis(N,N-dimethylamino)-9-(2-N,N-diethylcarboxamidophenyl)thioxanthyliumShow More⌵

Mol. Formula:
C28H32F6N3OPS

M.W.:
603.61

Type:
Small molecule

AlogP:
5.25

Polar Surface Area:
26.56

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA491770

Name:
3,6-Bis(N,N-dimethylamino)-9-(2-methylcarboxyphenyl)thioxanthyliumHexafluorShow More⌵

Mol. Formula:
C25H25F6N2O2PS

M.W.:
562.52

Type:
Small molecule

AlogP:
4.56

Polar Surface Area:
32.55

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA491769

Name:
N-(9-(2-carboxyphenyl)-6-(dimethylamino)-3H-thioxanthen-3-ylidene)-N-methylShow More⌵

Mol. Formula:
C24H23F6N2O2PS

M.W.:
548.49

Type:
Small molecule

AlogP:
4.47

Polar Surface Area:
43.55

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA493431

Name:
N-(9-(5-(diethylcarbamoyl)thiophen-2-yl)-6-(dimethylamino)-3H-thioxanthen-3Show More⌵

Mol. Formula:
C26H30F6N3OPS2

M.W.:
609.64

17 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.31

Polar Surface Area:
26.56

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA524129

Name:
3,6-Bis(N,N-dimethylamino)-9-(2-thienyl-5-carboxamido)-thioxanthylium HexafShow More⌵

Mol. Formula:
C22H22F6N3OPS2

M.W.:
553.53

12 activity values

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
49.34

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA490910

Name:
N-(6-(dimethylamino)-9-(5-(ethoxycarbonyl)thiophen-2-yl)-3H-thioxanthen-3-yShow More⌵

Mol. Formula:
C24H25F6N2O2PS2

M.W.:
582.57

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
32.55

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA490909

Name:
N-(6-(dimethylamino)-9-(4-methoxyphenyl)-3H-thioxanthen-3-ylidene)-N-methylShow More⌵

Mol. Formula:
C24H25F6N2OPS

M.W.:
534.51

13 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.78

Polar Surface Area:
15.48

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA491928

Name:
N-(9-(5-carboxythiophen-2-yl)-6-(dimethylamino)-3H-selenoxanthen-3-ylidene)Show More⌵

Mol. Formula:
C22H21F6N2O2PSSe

M.W.:
601.41

14 activity values

3 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA522642

Name:
N-(9-(2-carboxythiophen-3-yl)-6-(dimethylamino)-3H-selenoxanthen-3-ylidene)Show More⌵

Mol. Formula:
C22H21F6N2O2PSSe

M.W.:
601.41

4 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA493641

Name:
N-(6-(dimethylamino)-9-(4-morpholinophenyl)-3H-selenoxanthen-3-ylidene)-N-mShow More⌵

Mol. Formula:
C27H30F6N3OPSe

M.W.:
636.48

5 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA491113

Name:
N-(9-(3,4-dimethoxyphenyl)-6-(dimethylamino)-3H-selenoxanthen-3-ylidene)-N-Show More⌵

Mol. Formula:
C25H27F6N2O2PSe

M.W.:
611.43

15 activity values

4 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA491942

Name:
N-(9-(3,4-dimethoxyphenyl)-6-(dimethylamino)-3H-thioxanthen-3-ylidene)-N-meShow More⌵

Mol. Formula:
C25H27F6N2O2PS

M.W.:
564.53

15 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.79

Polar Surface Area:
24.71

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA490549

Name:
N-(6-(dimethylamino)-9-(4-(dimethylamino)phenyl)-3H-selenoxanthen-3-ylideneShow More⌵

Mol. Formula:
C25H28BrN3Se

M.W.:
529.38

5 activity values